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Author(s):   Davis, A. C.; Sarathy, S. M.
Title:   Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran
Journal:   J. Phys. Chem. A
Volume:   117
Page(s):   7670 - 7685
Year:   2013
Reference type:   Journal article
Squib:   2013DAV/SAR7670-7685

Reaction:   trans-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy → 5-hydroxy-2-methyl-4-hydroperoxy-4,5-dihydro-furan-5-yl
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.86x109 [s-1] (T/298 K)2.80 e-101253 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 4.46E-9
400 2.55E-4
500 2.10E-1
600 2.03E1
700 5.67E2
800 7.25E3
900 5.47E4
1000 2.84E5
1100 1.12E6
1200 3.60E6
1300 9.84E6
1400 2.37E7
1500 5.12E7
1600 1.02E8
1700 1.89E8
1800 3.30E8
1900 5.49E8
2000 8.73E8
2100 1.34E9
2200 1.98E9
2300 2.86E9
2400 4.01E9
2500 5.51E9